Cs2Hg3Te

Alexandria ALEX

Alex-ID: agm005697168 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Cs2Hg3Te

Alex-ID

agm005697168

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

1,044.41

Å³

晶胞参数 a

11.6633

晶胞参数 b

11.4421

晶胞参数 c

10.8050

α 角

74.03

β 角

57.34

γ 角

59.36

组成

元素组成（原子分数）

组成信息

化学式

Cs2Hg3Te

8.00 · 33.3%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0600

eV/atom

形成能

-0.4575

eV/atom

校正后总能量

-34.7283

原始总能量

-34.7283

电子结构

间接带隙

0.5608

直接带隙

0.6196

费米能级态密度

-0.4055

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2224_spg70

分解产物

Cs2Te Hg

计算时间

2023-08-30 00:46:20.091829

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697168).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005697168
data_agm005697168
_cell_length_a     11.66334
_cell_length_b     11.44212
_cell_length_c     10.80498
_cell_angle_alpha  74.03337
_cell_angle_beta   57.33539
_cell_angle_gamma  59.35838
_cell_volume       1044.41121
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.87687 0.50000 0.24626 1.00000
  Cs2 Cs 0.12687 0.00000 0.74626 1.00000
  Cs3 Cs 0.87313 1.00000 0.25374 1.00000
  Cs4 Cs 0.62313 0.50000 0.75374 1.00000
  Cs5 Cs 0.37754 1.00000 0.24491 1.00000
  Cs6 Cs 0.62246 0.00000 0.75509 1.00000
  Cs7 Cs 0.37246 0.50000 0.25509 1.00000
  Cs8 Cs 0.12754 0.50000 0.74491 1.00000
  Hg1 Hg 0.30680 0.83519 0.03933 1.00000
  Hg2 Hg 0.18132 0.16481 0.96067 1.00000
  Hg3 Hg 0.85801 0.83519 0.96067 1.00000
  Hg4 Hg 0.65387 0.16481 0.03933 1.00000
  Hg5 Hg 0.44320 0.66481 0.46067 1.00000
  Hg6 Hg 0.56868 0.33519 0.53933 1.00000
  Hg7 Hg 0.89199 0.66481 0.53933 1.00000
  Hg8 Hg 0.41628 0.16744 0.50000 1.00000
  Hg9 Hg 0.66628 0.66744 1.00000 1.00000
  Hg10 Hg 0.33372 0.33256 0.00000 1.00000
  Hg11 Hg 0.08372 0.83256 0.50000 1.00000
  Hg12 Hg 0.09613 0.33519 0.46067 1.00000
  Te1 Te 0.57950 0.84101 0.50000 1.00000
  Te2 Te 0.17050 0.65899 0.00000 1.00000
  Te3 Te 0.92050 0.15899 0.50000 1.00000
  Te4 Te 0.82950 0.34101 1.00000 1.00000

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